On the Design of Donor–Acceptor Conjugated Polymers for Photocatalytic Hydrogen Evolution Reaction: First-Principles Theory-Based Assessment

A library of 237 organic binary/ternary nanohybrids consisting of conjugated polymers donors and both fullerene and non-fullerene molecular acceptors was prepared and screened for sacrificial photocatalytic hydrogen evolution. These donor-acceptor nanohybrids (DANHs) showed significantly enhanced hydrogen evolution rates compared with the parent donor or acceptor compounds. DANHs of <a></a><a>a polycarbazole</a>-based donor combined with a methanofullerene acceptor (PCDTBT/PC60BM) showed a high hydrogen evolution rate of 105.2 mmol g-1 h-1 under visible light (λ > 420 nm). This DANH photocatalyst produced 5.9 times more hydrogen than a sulfone-containing polymer (P10) under the same conditions, which is one of the most efficient organic photocatalysts reported so far. An apparent quantum yield of hydrogen evolution of 3.0 % at 595 nm was measured for this DANH. The photocatalytic activity of the DANHs, which in optimized cases reached 179.0 mmol g-1 h-1, is attributed to efficient charge transfer at the polymer donor/molecular acceptor interface. We also show that ternary donorA-donorB-acceptor nanohybrids can give higher activities than binary donor-acceptor hybrids in some cases.

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Significant improvement of photocatalytic hydrogen evolution of diketopyrrolopyrrole-based donor–acceptor conjugated polymers through side-chain engineering

Polymer Chemistry ◽

10.1039/c9py01404g ◽

2019 ◽

Vol 10 (47) ◽

pp. 6473-6480 ◽

Cited By ~ 3

Author(s):

Ruimin Diao ◽

Haonan Ye ◽

Zhicheng Yang ◽

Shicong Zhang ◽

Kangyi Kong ◽

...

Keyword(s):

Absorption Spectrum ◽

Conjugated Polymers ◽

Hydrogen Evolution ◽

Evolution Rate ◽

Side Chain ◽

Photocatalytic Hydrogen Evolution ◽

Hydrogen Evolution Rate ◽

Donor Acceptor

The hydrogen evolution rate of PDPP3B-O4 with butoxy chain was 5.53 mmol h−1 g−1 with 1% Pt loading (λ > 400 nm), increased 110 times than PDPP3B-C8 with octyl chain due to wider absorption spectrum and better wettability via side chain engineering.

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Conjugated Polymer Donor-Molecular Acceptor Nanohybrids for Photocatalytic Hydrogen Evolution

10.26434/chemrxiv.11418375.v1 ◽

2019 ◽

Author(s):

Haofan Yang ◽

Xiaobo Li ◽

Reiner Sebastian Sprick ◽

Andrew I. Cooper

Keyword(s):

Photocatalytic Activity ◽

Charge Transfer ◽

Conjugated Polymers ◽

Hydrogen Evolution ◽

Conjugated Polymer ◽

Apparent Quantum Yield ◽

High Hydrogen ◽

Photocatalytic Hydrogen Evolution ◽

Efficient Charge ◽

Donor Acceptor

A library of 237 organic binary/ternary nanohybrids consisting of conjugated polymers donors and both fullerene and non-fullerene molecular acceptors was prepared and screened for sacrificial photocatalytic hydrogen evolution. These donor-acceptor nanohybrids (DANHs) showed significantly enhanced hydrogen evolution rates compared with the parent donor or acceptor compounds. DANHs of <a></a><a>a polycarbazole</a>-based donor combined with a methanofullerene acceptor (PCDTBT/PC60BM) showed a high hydrogen evolution rate of 105.2 mmol g-1 h-1 under visible light (λ > 420 nm). This DANH photocatalyst produced 5.9 times more hydrogen than a sulfone-containing polymer (P10) under the same conditions, which is one of the most efficient organic photocatalysts reported so far. An apparent quantum yield of hydrogen evolution of 3.0 % at 595 nm was measured for this DANH. The photocatalytic activity of the DANHs, which in optimized cases reached 179.0 mmol g-1 h-1, is attributed to efficient charge transfer at the polymer donor/molecular acceptor interface. We also show that ternary donorA-donorB-acceptor nanohybrids can give higher activities than binary donor-acceptor hybrids in some cases.

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Effects of a Ni cocatalyst on the photocatalytic hydrogen evolution reaction of anatase TiO2 by first-principles calculations

New Journal of Chemistry ◽

10.1039/c9nj06398f ◽

2020 ◽

Vol 44 (14) ◽

pp. 5428-5437 ◽

Cited By ~ 2

Author(s):

Ping Zhuang ◽

Haiying Yue ◽

Hao Dong ◽

Xin Zhou

Keyword(s):

Free Energy ◽

Hydrogen Evolution ◽

Gibbs Free Energy ◽

Hydrogen Evolution Reaction ◽

First Principles ◽

Anatase Tio2 ◽

First Principles Calculations ◽

Photocatalytic Hydrogen Evolution

Loading Nin clusters on anatase TiO2 surfaces remarkably reduces the Gibbs free energy of the photocatalytic hydrogen evolution reaction.

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Conjugated Polymer Donor-Molecular Acceptor Nanohybrids for Photocatalytic Hydrogen Evolution

10.26434/chemrxiv.11418375 ◽

2019 ◽

Author(s):

Haofan Yang ◽

Xiaobo Li ◽

Reiner Sebastian Sprick ◽

Andrew I. Cooper

Keyword(s):

Photocatalytic Activity ◽

Charge Transfer ◽

Conjugated Polymers ◽

Hydrogen Evolution ◽

Conjugated Polymer ◽

Apparent Quantum Yield ◽

High Hydrogen ◽

Photocatalytic Hydrogen Evolution ◽

Efficient Charge ◽

Donor Acceptor

A library of 237 organic binary/ternary nanohybrids consisting of conjugated polymers donors and both fullerene and non-fullerene molecular acceptors was prepared and screened for sacrificial photocatalytic hydrogen evolution. These donor-acceptor nanohybrids (DANHs) showed significantly enhanced hydrogen evolution rates compared with the parent donor or acceptor compounds. DANHs of <a></a><a>a polycarbazole</a>-based donor combined with a methanofullerene acceptor (PCDTBT/PC60BM) showed a high hydrogen evolution rate of 105.2 mmol g-1 h-1 under visible light (λ > 420 nm). This DANH photocatalyst produced 5.9 times more hydrogen than a sulfone-containing polymer (P10) under the same conditions, which is one of the most efficient organic photocatalysts reported so far. An apparent quantum yield of hydrogen evolution of 3.0 % at 595 nm was measured for this DANH. The photocatalytic activity of the DANHs, which in optimized cases reached 179.0 mmol g-1 h-1, is attributed to efficient charge transfer at the polymer donor/molecular acceptor interface. We also show that ternary donorA-donorB-acceptor nanohybrids can give higher activities than binary donor-acceptor hybrids in some cases.

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Correction to “Tracking Charge Transfer to Residual Metal Clusters in Conjugated Polymers for Photocatalytic Hydrogen Evolution”

Journal of the American Chemical Society ◽

10.1021/jacs.0c12455 ◽

2020 ◽

Author(s):

Michael Sachs ◽

Hyojung Cha ◽

Jan Kosco ◽

Catherine M. Aitchison ◽

Laia Francàs ◽

...

Keyword(s):

Charge Transfer ◽

Conjugated Polymers ◽

Hydrogen Evolution ◽

Metal Clusters ◽

Photocatalytic Hydrogen Evolution

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Two dimensional conjugated polymers with enhanced optical absorption and charge separation for photocatalytic hydrogen evolution

Energy & Environmental Science ◽

10.1039/c3ee44189j ◽

2014 ◽

Vol 7 (6) ◽

pp. 1902 ◽

Cited By ~ 225

Author(s):

Mingwen Zhang ◽

Xinchen Wang

Keyword(s):

Optical Absorption ◽

Conjugated Polymers ◽

Hydrogen Evolution ◽

Charge Separation ◽

Two Dimensional ◽

Photocatalytic Hydrogen Evolution

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First-Principles Investigation of Two-Dimensional Covalent Organic Frameworks Electrocatalysts for Oxygen Evolution/Reduction and Hydrogen Evolution Reactions

Sustainable Energy & Fuels ◽

10.1039/d1se01257f ◽

2021 ◽

Author(s):

Jing Ji ◽

Cunjin Zhang ◽

Shuaibo Qin ◽

Peng Jin

Keyword(s):

Renewable Energy ◽

Hydrogen Evolution ◽

Oxygen Evolution ◽

Hydrogen Evolution Reaction ◽

First Principles ◽

Oxygen Evolution Reaction ◽

Reduction Reaction ◽

Two Dimensional ◽

Energy Applications ◽

Hydrogen Evolution Reactions

The oxygen evolution reaction (OER), oxygen reduction reaction (ORR), and hydrogen evolution reaction (HER) all have attracted much attention due to their utmost importance for clean and renewable energy applications....

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